2-(4-fluorophenyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 601102
• 分子式: C19H16FN5O
• 平均质量: 349.3616432
• 单一同位素质量: 349.13388838
• SMILES: n12c(nc(c2)c2ccc(cc2)F)ccc(c1)C(=O)NCc1n(ccn1)C
• Canonical SMILES: Fc1ccc(cc1)c1cn2c(n1)ccc(c2)C(=O)NCc1nccn1C
• InChI: InChI=1S/C19H16FN5O/c1-24-9-8-21-18(24)10-22-19(26)14-4-7-17-23-16(12-25(17)11-14)13-2-5-15(20)6-3-13/h2-9,11-12H,10H2,1H3,(H,22,26)
• InChIKey: MXDRNYPFUANGJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]imidazo[1,2-a]pyridine-6-carboxamide
• 别名: 2-(4-fluorophenyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.149377
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1695447
• LogD (pH = 7.4): 1.8915294
• Log P: 1.912489
• 摩尔折射率: 96.6832 cm^3
• 极化性: 36.729176 Å^3
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.1
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 4